ACCESSION: MSBNK-RIKEN-PR306926
RECORD_TITLE: Peonidin-3-O-beta-galactoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Peonidin-3-O-beta-galactoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₂O₁₁
CH$EXACT_MASS: 462.407
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C([O-])=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)
CH$LINK: INCHIKEY ZZWPMFROUHHAKY-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.125733
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 461.10893504783

PK$SPLASH: splash10-0002-0091100000-479b3ba82213561e4302
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  147.01181 68.0 68
  148.02187 22.0 22
  162.0275 18.0 18
  174.03905 21.0 21
  185.02122 19.0 19
  188.04468 16.0 16
  190.99112 27.0 27
  194.08649 16.0 16
  203.0343 17.0 17
  211.03929 72.0 72
  227.02664 21.0 21
  227.04068 26.0 26
  228.04401 18.0 18
  229.04881 26.0 26
  239.0312 86.0 86
  240.03809 67.0 67
  240.0504 17.0 17
  242.05098 21.0 21
  243.06764 22.0 22
  253.01189 31.0 31
  255.02708 102.0 102
  255.06099 20.0 20
  256.03409 73.0 73
  257.04379 26.0 26
  268.04547 27.0 27
  271.08157 21.0 21
  272.07394 21.0 21
  273.0723 17.0 17
  281.08548 19.0 19
  282.0126 31.0 31
  283.02707 412.0 412
  284.01709 16.0 16
  284.03271 153.0 153
  285.02518 18.0 18
  285.04257 18.0 18
  286.03439 21.0 21
  286.05359 30.0 30
  298.04684 1000.0 999
  298.98853 22.0 22
  299.02692 40.0 40
  299.05484 848.0 847
  300.05963 127.0 127
  301.06699 39.0 39
  301.07919 38.0 38
  311.05392 19.0 19
  313.06631 28.0 28
  337.06631 20.0 20
  341.07285 76.0 76
  342.06186 29.0 29
  353.06116 18.0 18
  371.0752 16.0 16
  383.06375 37.0 37
  398.86545 16.0 16
  425.09061 21.0 21
  461.11066 662.0 661
//